SIAL-ZINC04533866

MMsINC code: MMs03918931

• Type: Neutral
• Formula: C₁₉H₃₂N₄O₁₁
• SMILES: O(C(C(NC(=O)C)C=O)C(O)C(O)CO)C(C(=O)NC(C(=O)NC(CCC(O)=O)C(=O)N)C)C
• InChI: InChI=1/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)/t8-,9-,11+,12-,13-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=130.043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.482 g/mol
• logS: -0.69569
• SlogP: -4.4826
• Reactive groups: 1

Topological Properties

• Globularity: 0.0573272
• Sterimol/B1: 4.38685
• Sterimol/B2: 4.45517
• Sterimol/B3: 5.16677
• Sterimol/B4: 6.74378
• Sterimol/L: 20.3525

Surface and Volume Properties

• Accessible surface: 779.148
• Positive charged surface: 502.015
• Negative charged surface: 277.133
• Volume: 432.875
• Hydrophobic surface: 304.968
• Hydrophilic surface: 474.18

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0